Ab initio study of electron paramagnetic resonance hyperfine structure of the silicon dangling bond: Role of the local environment

Physical Review B - Condensed Matter and Materials Physics

Volumn 83, Issue 14, 2011, Pages

  Pfanner, Gernot ^a   Freysoldt, Christoph ^a   Neugebauer, Jörg ^a  

^a MAX PLANCK INSTITUT FÜR EISENFORSCHUNG GMBH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79961116416     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.83.144110     Document Type: Article

References (39)

1. J. A. Weil and J. R. Bolton, Electron Paramagnetic Resonance (Wiley, New Jersey, 2007).
2. J. M. Spaeth and H. Overhof, Point Defects in Semiconductors and Insulators (Springer, Berlin, 2003).
3. M. Kaupp, M. Bühl, and V. G. Malkin, Calculation of NMR and EPR Parameters (Wiley, Weinheim, 2004).
4. T. Umeda, Physica B PHYBE3 0921-4526 10.1016/j.physb.2005.12.065 376, 249 (2006).
5. C. Van de Walle and P. E. Blöchl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.47.4244 47, 4244 (1993).
6. A. Stirling, A. Pasquarello, J.-C. Charlier, and R. Car, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.85.2773 85, 2773 (2000).
7. M. Cook and C. T. White, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.38.9674 38, 9674 (1988), and references therein.
8. A. Stesmans, B. Nouwen, and V. V. Afanas'ev, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.58.15801 58, 15801 (1998).
9. M. Sprenger, S. H. Muller, E. G. Sieverts, and C. A. J. Ammerlaan, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.35.1566 35, 1566 (1987).
10. U. Gerstmann, E. Rauls, H. Overhof, and T. Frauenheim, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.65.195201 65, 195201 (2002).
11. D. K. Biegelsen and M. Stutzmann, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.33.3006 33, 3006 (1986).
12. T. Umeda, S. Yamasaki, J. Isoya, and K. Tanaka, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.4849 59, 4849 (1999).
13. M. Cook and C. T. White, Semicond. Sci. Technol SSTEET 0268-1242 10.1088/0268-1242/4/12/006 4, 1012 (1989).
14. A. H. Edwards and W. B. Fowler, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.41.10816 41, 10816 (1990).
15. N. Ishii and T. Shimizu, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(97)80074-9 102, 647 (1997), g-tensor calculation for a -Si:H.
16. S. Blügel, H. Akai, R. Zeller, and P. H. Dederichs, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.35.3271 35, 3271 (1987).
17. R. M. Martin, Electronic Structure (Cambridge University Press, Cambridge, 2004).
18. J. Kohanoff, Electronic Structure Calculations for Solids and Molecules (Cambridge University Press, Cambridge, 2006).
19. M. Fuchs and M. Scheffler, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/S0010-4655(98)00201-X 119, 67 (1999).
20. B. Meyer, K. Hummler, C. Elsasser, and M. Fahnle, J. Phys. C 7, 9201 (1995).
21. J. R. Trail and D. M. Bird, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.60.7863 60, 7863 (1999).
22. S. Boeck, C. Freysoldt, A. Dick, I. Ismer, and J. Neugebauer, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2010.09.016 182, 543 (2010).
23. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.23.5048 23, 5048 (1981).
24. M. Battocletti, H. Ebert, and H. Akai, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.53.9776 53, 9776 (1996).
25. R. H. Luchsinger, Y. Zhou, and P. F. Meier, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.55.6927 55, 6927 (1997).
26. U. Gerstmann and H. Overhof, Physica B PHYBE3 0921-4526 10.1016/S0921-4526(99)00413-5 273, 88 (1999). (Pubitemid 30522322)
27. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
28. D. R. Hamann, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.40.2980 40, 2980 (1989).
29. M. J. Frisch, Gaussian 03, Revision D.01 (Gaussian, Inc., Wallingford, CT, 2004).
30. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
31. K. Laaziri, S. Kycia, S. Roorda, M. Chicoine, J. L. Robertson, J. Wang, and S. C. Moss, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.60.13520 60, 13520 (1999).
32. A. Stirling and A. Pasquarello, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp053335h 109, 8385 (2005). (Pubitemid 41396249)
33. R. Singh, S. Prakash, N. N. Shukla, and R. Prasad, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.70.115213 70, 115213 (2004).
34. K. Jarolimek, R. A. de Groot, G. A. de Wijs, and M. Zeman, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.155206 79, 155206 (2009).
35. M. Wakagi, K. Ogata, and A. Nakano, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50.10666 50, 10666 (1994).
36. P. Roura, J. Farjas, and P. Roca Cabarrocas, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.2990767 104, 073521 (2008).
37. J. H. Stathis, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.40.1232 40, 1232 (1989).
38. N. Ishii and T. Shimizu, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.42.9697 42, 9697 (1990).
39. U. Gerstmann, M. Rohrmüller, F. Mauri, and W. G. Schmidt, Phys. Status Solidi C JAPIAU 1610-1634 10.1002/pssc.200982462 7, 157 (2010).